1-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methoxyphenyl)piperidine

• ChemBase编号: 381141
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(c(onc1C)C)CCN1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1CCc1c(C)noc1C
• InChI: InChI=1S/C19H26N2O2/c1-14-18(15(2)23-20-14)10-12-21-11-5-4-9-19(21)16-7-6-8-17(13-16)22-3/h6-8,13,19H,4-5,9-12H2,1-3H3
• InChIKey: CPGRFJGSNWZUNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methoxyphenyl)piperidine
• IUPAC传统名: 1-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methoxyphenyl)piperidine
• 别名: 1-[2-(3,5-dimethyl-4-isoxazolyl)ethyl]-2-(3-methoxyphenyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30879492
• LogD (pH = 7.4): 1.9949533
• Log P: 3.3757157
• 摩尔折射率: 93.4269 cm^3
• 极化性: 35.55344 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.07
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4